4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C27H33FN8O — CID 138487995

About 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487995) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487995
• Molecular Formula: C27H33FN8O
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.28
• IUPAC Name: 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCNCCNc1ccc(-c2cncc(F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1
• InChI: InChI=1S/C27H33FN8O/c1-4-29-9-10-31-21-6-5-20(18-13-19(28)15-30-14-18)34-23(21)17-7-11-36(12-8-17)25-22-24(32-16-33-25)35-26(37)27(22,2)3/h5-6,13-17,29,31H,4,7-12H2,1-3H3,(H,32,33,35,37)
• InChIKey: UQROQVVPXLGCTI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 138487995) is 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCNCCNc1ccc(-c2cncc(F)c2)nc1C1CCN(c2ncnc3c2C(C)(C)C(=O)N3)CC1.

What is the InChIKey of 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is UQROQVVPXLGCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-4-29-9-10-31-21-6-5-20(18-13-19(28)15-30-14-18)34-23(21)17-7-11-36(12-8-17)25-22-24(32-16-33-25)35-26(37)27(22,2)3/h5-6,13-17,29,31H,4,7-12H2,1-3H3,(H,32,33,35,37).

What are the key properties of 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 504.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).